N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

C45H52FN9O7S — CID 162655142

About N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide

N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (PubChem CID 162655142) has the molecular formula C45H52FN9O7S and a molecular weight of 882.03 g/mol. Its IUPAC name is N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• PubChem CID: 162655142
• Molecular Formula: C45H52FN9O7S
• Molecular Weight: 882.03 g/mol
• Exact Mass: 881.37
• IUPAC Name: N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
• SMILES: COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3F)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
• InChI: InChI=1S/C45H52FN9O7S/c1-26-40(63-25-48-26)27-9-10-28(32(46)19-27)22-47-43(59)37-21-30(56)23-55(37)44(60)41(45(2,3)4)52-39(57)24-62-31-14-17-54(18-15-31)29-11-12-35(38(20-29)61-5)51-42(58)36-8-6-7-33(50-36)34-13-16-49-53-34/h6-13,16,19-20,25,30-31,37,41,56H,14-15,17-18,21-24H2,1-5H3,(H,47,59)(H,49,53)(H,51,58)(H,52,57)/t30-,37+,41-/m1/s1
• InChIKey: NEMQBDGIUBMFBU-UAFBGOENSA-N
• XLogP: 5.10
• TPSA: 204.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The IUPAC name of N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide (CID 162655142) is N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3F)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1.

What is the InChIKey of N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

The InChIKey is NEMQBDGIUBMFBU-UAFBGOENSA-N. The full InChI is InChI=1S/C45H52FN9O7S/c1-26-40(63-25-48-26)27-9-10-28(32(46)19-27)22-47-43(59)37-21-30(56)23-55(37)44(60)41(45(2,3)4)52-39(57)24-62-31-14-17-54(18-15-31)29-11-12-35(38(20-29)61-5)51-42(58)36-8-6-7-33(50-36)34-13-16-49-53-34/h6-13,16,19-20,25,30-31,37,41,56H,14-15,17-18,21-24H2,1-5H3,(H,47,59)(H,49,53)(H,51,58)(H,52,57)/t30-,37+,41-/m1/s1.

What are the key properties of N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide?

N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide has a molecular weight of 882.03 g/mol, XLogP of 5.10, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[[(2S)-1-[(2S,4R)-2-[[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]piperidin-1-yl]-2-methoxyphenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide is sourced from PubChem (CID 162655142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).